sodium 2-[(2E)-4-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetate

C14H12N3NaO3S — CID 86261528

IUPACsodium 2-[(2E)-4-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetate
SMILESO=C([O-])CC1S/C(=N/N=C/C=C/c2ccccc2)NC1=O.[Na+]
InChIInChI=1S/C14H13N3O3S.Na/c18-12(19)9-11-13(20)16-14(21-11)17-15-8-4-7-10-5-2-1-3-6-10;/h1-8,11H,9H2,(H,18,19)(H,16,17,20);/q;+1/p-1/b7-4+,15-8+;
InChIKeyISZQWTKZNDBNDJ-YIVKRCNISA-M
MW325.32 g/mol
LogP-2.58
Rot. Bonds5

About sodium 2-[(2E)-4-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetate

sodium 2-[(2E)-4-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetate (PubChem CID 86261528) has the molecular formula C14H12N3NaO3S and a molecular weight of 325.32 g/mol. Its IUPAC name is sodium 2-[(2E)-4-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetate.

Molecular Properties

Compound Namesodium 2-[(2E)-4-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetate
PubChem CID86261528
Molecular FormulaC14H12N3NaO3S
Molecular Weight325.32 g/mol
Exact Mass325.05
IUPAC Namesodium 2-[(2E)-4-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetate
SMILESO=C([O-])CC1S/C(=N/N=C/C=C/c2ccccc2)NC1=O.[Na+]
InChIInChI=1S/C14H13N3O3S.Na/c18-12(19)9-11-13(20)16-14(21-11)17-15-8-4-7-10-5-2-1-3-6-10;/h1-8,11H,9H2,(H,18,19)(H,16,17,20);/q;+1/p-1/b7-4+,15-8+;
InChIKeyISZQWTKZNDBNDJ-YIVKRCNISA-M
XLogP-2.58
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 5-2.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_imine_B(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[(2E)-4-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetate?
The IUPAC name of sodium 2-[(2E)-4-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetate (CID 86261528) is sodium 2-[(2E)-4-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetate.
What is the SMILES notation for sodium 2-[(2E)-4-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetate?
The canonical SMILES for sodium 2-[(2E)-4-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetate is O=C([O-])CC1S/C(=N/N=C/C=C/c2ccccc2)NC1=O.[Na+].
What is the InChIKey of sodium 2-[(2E)-4-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetate?
The InChIKey is ISZQWTKZNDBNDJ-YIVKRCNISA-M. The full InChI is InChI=1S/C14H13N3O3S.Na/c18-12(19)9-11-13(20)16-14(21-11)17-15-8-4-7-10-5-2-1-3-6-10;/h1-8,11H,9H2,(H,18,19)(H,16,17,20);/q;+1/p-1/b7-4+,15-8+;.
What are the key properties of sodium 2-[(2E)-4-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetate?
sodium 2-[(2E)-4-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetate has a molecular weight of 325.32 g/mol, XLogP of -2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(2E)-4-oxo-2-[(E)-[(E)-3-phenylprop-2-enylidene]hydrazinylidene]-1,3-thiazolidin-5-yl]acetate is sourced from PubChem (CID 86261528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).